1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea

C33H42ClN3O2 — CID 11734303

IUPAC1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
SMILESCC(C)(C)NC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H42ClN3O2/c1-31(2,3)36-30(38)35-25-32(26-11-6-4-7-12-26,27-13-8-5-9-14-27)19-10-22-37-23-20-33(39,21-24-37)28-15-17-29(34)18-16-28/h4-9,11-18,39H,10,19-25H2,1-3H3,(H2,35,36,38)
InChIKeyIQAOPXDQHGLJKW-UHFFFAOYSA-N
MW548.17 g/mol
LogP6.49
Rot. Bonds9

About 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea

1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea (PubChem CID 11734303) has the molecular formula C33H42ClN3O2 and a molecular weight of 548.17 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
PubChem CID11734303
Molecular FormulaC33H42ClN3O2
Molecular Weight548.17 g/mol
Exact Mass547.30
IUPAC Name1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
SMILESCC(C)(C)NC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H42ClN3O2/c1-31(2,3)36-30(38)35-25-32(26-11-6-4-7-12-26,27-13-8-5-9-14-27)19-10-22-37-23-20-33(39,21-24-37)28-15-17-29(34)18-16-28/h4-9,11-18,39H,10,19-25H2,1-3H3,(H2,35,36,38)
InChIKeyIQAOPXDQHGLJKW-UHFFFAOYSA-N
XLogP6.49
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.17
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
The IUPAC name of 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea (CID 11734303) is 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
The canonical SMILES for 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea is CC(C)(C)NC(=O)NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
The InChIKey is IQAOPXDQHGLJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN3O2/c1-31(2,3)36-30(38)35-25-32(26-11-6-4-7-12-26,27-13-8-5-9-14-27)19-10-22-37-23-20-33(39,21-24-37)28-15-17-29(34)18-16-28/h4-9,11-18,39H,10,19-25H2,1-3H3,(H2,35,36,38).
What are the key properties of 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea?
1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea has a molecular weight of 548.17 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea is sourced from PubChem (CID 11734303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).